JChem Extensions for KNIME KNIME.com products
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1 JChem Extensions for KNIME KNIME.com products ChemAxon 2011 US User Group Meeting San Diego, CA Takahiro Ohshima
2 Overview INFOCOM KNIME JChem Extensions Marvin Family Nodes KNIME.com products KNIME Enterprise Server KNIME WebPortal
3 INFOCOM IT Business company of Teijin Group Offering wide varieties of IT services & solutions Head office: Tokyo, JAPAN Capital: 1.59 billion yen (ca. $15M) No. of employees: 683 (stand-alone) / 1,151 (consolidated), as of March 31, 2010 Chem & Bio Informatics Department for life science market in Japan for more than 25 years
4 Our Business (Life science area) Infocom Chem & Bio Informatics Drug Design / ChemoInformatics Pre-Clinical Genome Proteome Data Mining ADMET/PK Clinical Development & SI, Service
![KNIME (Konstanz Information Miner) KNIME [naim]: Workflow & Data](/docs-images/73/68793708/images/5-1.jpg "mining platform Developed at the University of Konstanz, Germany")
5 KNIME (Konstanz Information Miner) KNIME [naim]: Workflow & Data mining platform Developed at the University of Konstanz, Germany Open Source / Eclipse Free of charge! KNIME, CDK, R, Weka Commercial suppliers & partners join in ChemAxon, Schrödinger, Tripos, etc
6 JChem Extensions Extensions of ChemAxon s tool for KNIME workflow Infocom implement it with the support of ChemAxon Contains over 90% of ChemAxon's cheminformatics functionality
7 ChemAxon's cheminformatics functionality
8 Marvin Family Nodes and Marvin are FREELY available in KNIME What are Marvin Family Nodes? Marvin Sketch node Marvin View node Marvin Space node Converter nodes Available on KNIME Update Site (Standard Chemistry Tool in KNIME) Free of charge for ALL customers!!
9 KNIME.com Product KNIME Enterprise Server Hosted repository for workflows User access control Remote and scheduled execution Access to workflows for non-knime users Backend data processing engine for SOA integration
10 KNIME WebPortal & QuickForms Web Portal Access to workflows through web interface Quickform nodes expose workflow inputs and output(parameters, files, )
11 JChem Extensions + KNIME Enterprise Server Workflow executed via KNIME Quick Forms on a WebPortalUI User uploads a data file Enters additional parameters Executes the workflow on the server via a Web UI Retrieves the result file via the web browser
12 JChem Extensions + KNIME Enterprise Server A general workflow
13 JChem Extensions + KNIME Enterprise Server Workflow + new Quick Form nodes
14 JChem Extensions + KNIME Enterprise Server The configuration options for the workflow New Nodes for Input/Output definition Web UI can be configured through the node configuration
15 JChem Extensions + KNIME Enterprise Server Upload the workflow to KNIME Server
16 JChem Extensions + KNIME Enterprise Server Accesses to KNIME Webportal
17 JChem Extensions + KNIME Enterprise Server Executes the workflow on the server via a Web UI
18 JChem Extensions + KNIME Enterprise Server Executes the workflow on the server via a Web UI
19 JChem Extensions + KNIME Enterprise Server Executes the workflow on the server via a Web UI
20 JChem Extensions + KNIME Enterprise Server Web Portal also provides access to reports
21 Summary KNIME WebPortal & QuickForms Access to workflows through Web Interface Easy creation of custom Web UI Prompt for workflow variables Upload of data file Download of results Mail notification for long running tasks
22 Future Developments Integrate with JChem For Excel (Fall in 2011) Export to the JC4XL format. Export to XML (supported by Excel 2007 or later) Integrate with Instant JChem Connect to the IJC database Execute workflow from IJC Integrated with KNIME Enterprise Server Marvin Sketch / View QuickForm nodes
23 Let s try JChem Extensions: Download and Install via the update site Update Site : KNIME: info-science@infocom.co.jp
24 Acknowledgements Infocom development team ChemAxon KNIME organization
25 Thanks Takahiro Ohshima Infocom Corporation
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